GENERAL INFO

Title: coumoxystrobin_CONF102_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422858
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C13 1.353745
O1 C14 1.356630
O2 C18 1.343701
O2 C21 1.414185
O3 C14 1.213055
O4 C29 1.329705
O4 C31 1.426029
O5 C30 1.322734
O5 C32 1.425822
O6 C29 1.216460
C7 H34 1.090900
C7 C8 1.501762
C7 H33 1.090841
C7 C9 1.528878
C8 C14 1.450015
C8 C10 1.360497
C9 H36 1.094680
C9 C12 1.522263
C9 H35 1.094337
C10 C15 1.492784
C10 C11 1.444500
C11 C16 1.403439
C11 C13 1.389224
C12 C20 1.520498
C12 H37 1.093966
C12 H38 1.094199
C13 C17 1.387913
C15 H39 1.085100
C15 H40 1.091038
C15 H41 1.091754
C16 H42 1.081146
C16 C19 1.372561
C17 C18 1.385225
C17 H43 1.081337
C18 C19 1.402496
C19 H44 1.082038
C20 H46 1.090711
C20 H47 1.091595
C20 H45 1.091469
C21 C22 1.511325
C21 H49 1.095049
C21 H48 1.091215
C22 C24 1.393558
C22 C23 1.400689
C23 C26 1.481472
C23 C25 1.396682
C24 H50 1.083783
C24 C27 1.384246
C25 H51 1.082713
C25 C28 1.384512
C26 C29 1.461182
C26 C30 1.347027
C27 C28 1.386951
C27 H52 1.081941
C28 H53 1.081857
C30 H54 1.086891
C31 H57 1.086052
C31 H55 1.089686
C31 H56 1.089650
C32 H59 1.090308
C32 H58 1.090474
C32 H60 1.086702

Solvation input

CPCM Dielectric -0.05560634Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12507038 Eh
Nuclear Repulsion 3362.52983272 Eh
Electronic Energy -4821.65490310 Eh
One Electron Energy -8676.26361643 Eh
Two Electron Energy 3854.60871332 Eh
Potential Energy -2911.97635810 Eh
Kinetic Energy 1452.85128772 Eh
Virial Ratio 2.00431826
Dispersion correction -0.036625561 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.99201 -29.20023 -0.20823
y -16.75103 16.35507 -0.39596
z 4.93057 -3.06266 1.86791
μ [Debye] 4.88212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12507038 Eh
Final Single Point Energy -1459.16169594
CPCM Dielectric -0.05560634 Eh
Nuclear Repulsion 3362.52983272 Eh
Dispersion correction -0.036625561 Eh

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